NP-MRD: Showing NP-Card for 3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one (NP0308306)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 02:00:00 UTC

Updated at

2022-09-11 02:00:00 UTC

NP-MRD ID

NP0308306

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

Description

3-Hydroxy-2-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. 3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one is found in Bombyx mori. Based on a literature review very few articles have been published on 3-hydroxy-2-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204002D          

 55 60  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 28 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  6  0  0  0
 42 55  2  0  0  0  0
  2 55  1  0  0  0  0
 26 55  1  0  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
   -1.5399   -3.6214    1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217   -2.5365    0.9848 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -2.3856    1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -3.4147    1.5352 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -1.1695    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.8727    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -1.7629    1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6795   -1.4686    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -0.2348    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4574   -0.0347    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    1.0398    0.5268 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3060    1.0694    1.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3076    1.9113    1.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2120    2.2680    2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    2.9064    3.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999    1.0971   -0.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1024    1.9396   -0.5235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1994    0.6843   -1.1137 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4351   -0.6905   -1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418    0.8417   -0.8975 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3427    1.9854   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    0.6574    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.9010   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    0.3507    0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -0.2036    0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -0.2917    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8632    0.7800   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235    0.7308   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0257    1.7268   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    3.0215   -1.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1972    3.3767   -2.3559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    4.7214   -2.3991 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9117    5.1265   -3.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0568    4.3991   -4.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6365    5.0278   -1.4868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8330    6.4098   -1.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061    4.3717   -0.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2618    3.2494   -0.0818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    3.9747   -0.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1461    5.0589    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.4801   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -1.5731    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8090   -2.7652    0.7105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -3.0535    0.6148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3710   -3.8003   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950   -5.1560   -0.4473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6882   -5.7107   -1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -7.0833   -1.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7371   -5.6209    0.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5752   -6.9990    0.8724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6941   -5.1281    1.9306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3124   -5.5880    3.1838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6458   -3.6372    1.9185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9730   -3.1857    2.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859   -1.4904    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -4.3208    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0434   -2.7367    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -2.2056    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7182    2.0064    0.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8311    2.7796    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6305    1.2774    2.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0180    2.8969    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9829    3.6519    2.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5416    0.2469    0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7989    1.3447   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    1.1963   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9191   -1.1338   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1705    0.0086   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069    2.5576   -1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    2.6007   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    1.0824    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    1.7029   -0.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    3.0766   -1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    5.3798   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443    6.2046   -3.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236    4.9149   -4.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7791    3.6638   -4.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5737    4.6441   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7427    6.6723   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    5.0606    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0863    3.3887   -0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606    3.4211    0.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    5.1611    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -0.4689   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -2.0792    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4589   -5.5615   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7263   -5.1988   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180   -5.3282   -2.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6821   -7.3561   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -5.0722    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7653   -7.2875    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998   -5.5201    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2725   -4.8168    3.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641   -3.2810    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4829   -3.2407    1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 42 55  2  0
 55  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5 25  1  0
 25 26  1  0
 26 27  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  2  0
 30 39  1  0
 39 40  1  0
 39 37  1  0
 37 38  1  0
 37 35  1  0
 35 36  1  0
 35 32  1  0
 27 28  1  0
 24  6  1  0
 53 44  1  0
 26 55  1  0
 20 11  1  0
 34 77  1  0
 33 75  1  0
 33 76  1  0
 32 74  1  1
 30 73  1  6
 41 84  1  0
 44 85  1  6
 46 86  1  1
 47 87  1  0
 47 88  1  0
 48 89  1  0
 49 90  1  1
 50 91  1  0
 51 92  1  6
 52 93  1  0
 53 94  1  1
 54 95  1  0
  4 56  1  0
 27 72  1  0
  7 57  1  0
  8 58  1  0
 11 59  1  6
 13 60  1  6
 14 61  1  0
 14 62  1  0
 15 63  1  0
 16 64  1  1
 17 65  1  0
 18 66  1  6
 19 67  1  0
 20 68  1  6
 21 69  1  0
 23 70  1  0
 24 71  1  0
 39 82  1  1
 40 83  1  0
 37 80  1  1
 38 81  1  0
 35 78  1  6
 36 79  1  0
M  END


  Mrv1652309112204002D          

 55 60  0  0  1  0            999 V2000
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 28 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 44 53  1  0  0  0  0
 53 54  1  6  0  0  0
 42 55  2  0  0  0  0
  2 55  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O22/c34-6-15-19(38)23(42)27(46)31(53-15)49-10-4-13-18(14(5-10)52-33-29(48)25(44)21(40)17(8-36)55-33)22(41)26(45)30(50-13)9-1-2-12(11(37)3-9)51-32-28(47)24(43)20(39)16(7-35)54-32/h1-5,15-17,19-21,23-25,27-29,31-40,42-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,27-,28-,29-,31-,32-,33-/m0/s1

> <INCHI_KEY>
QRXWFKWOCWBGIW-QZUIGOCLSA-N

> <FORMULA>
C33H40O22

> <MOLECULAR_WEIGHT>
788.661

> <EXACT_MASS>
788.201122928

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
74.56641799996115

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

> <JCHEM_LOGP>
-5.297904816000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.951231634743692

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.544304110848442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465967329633

> <JCHEM_POLAR_SURFACE_AREA>
364.90000000000003

> <JCHEM_REFRACTIVITY>
173.29540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    6                                                       
CONECT   25    5   26                                                       
CONECT   26   25   27   55                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40                                                  
CONECT   40   39                                                            
CONECT   41   28   42                                                       
CONECT   42   41   43   55                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   53                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   44   54                                                  
CONECT   54   53                                                            
CONECT   55   42    2   26                                                  
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₂

Average Mass

788.6610 Da

Monoisotopic Mass

788.20112 Da

IUPAC Name

3-hydroxy-2-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-4-one

Traditional Name

3-hydroxy-2-(3-hydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one

CAS Registry Number

Not Available

SMILES

OC[C@@H]1O[C@H](OC2=CC(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C33H40O22/c34-6-15-19(38)23(42)27(46)31(53-15)49-10-4-13-18(14(5-10)52-33-29(48)25(44)21(40)17(8-36)55-33)22(41)26(45)30(50-13)9-1-2-12(11(37)3-9)51-32-28(47)24(43)20(39)16(7-35)54-32/h1-5,15-17,19-21,23-25,27-29,31-40,42-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,27-,28-,29-,31-,32-,33-/m0/s1

InChI Key

QRXWFKWOCWBGIW-QZUIGOCLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bombyx mori	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
3-hydroxyflavone
Hydroxyflavonoid
3'-hydroxyflavonoid
3-hydroxyflavonoid
Flavone
Phenolic glycoside
O-glycosyl compound
Glycosyl compound
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Monosaccharide
Oxane
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-5.3	ChemAxon
pKa (Strongest Acidic)	8.54	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	364.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.3 m³·mol⁻¹	ChemAxon
Polarizability	74.57 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163191228

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one (NP0308306)

MOL for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)

3D MOL for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)

3D SDF for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)

3D-SDF for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)

PDB for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)

3D PDB for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)

SMILES for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)

INCHI for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)

Structure for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)

3D Structure for NP0308306 (3-hydroxy-2-(3-hydroxy-4-{[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-5,7-bis({[(2r,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-4-one)